Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-01-23 DOI:10.4314/bcse.v38i2.19

Arwa Alrooqi, Amal A. Alshehri, Zahra M. Al-Amshany, Laila M. Al-Harbi, Tariq A. Altalhi, M. S. Refat, A. A. Atta, Gaber A. M. Mersal, A. M. Hassanien, Kareem A. Asla

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Abstract

This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (εmolar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis –NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications. KEY WORDS: Subphthalocyanine, Optical properties, TGA, Cyclic voltammetry, DFT method Bull. Chem. Soc. Ethiop. 2024, 38(2), 527-538. DOI: https://dx.doi.org/10.4314/bcse.v38i2.19

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氯化亚酞菁硼作为有机电子器件的光谱、物理化学特征和光子学应用

这项研究展示了氯化亚酞菁硼（B-subPc-Cl）作为有机电子材料的结构、热重、光学和电化学特性。研究人员利用 Fullprof Suite 程序和 Rietveld 分析法对 B-subPc-Cl 的晶体结构进行了细化和索引。热重分析（TGA）和微分热重分析（dTG）采用 Horowitz-Metzger 法和 Coats-Redfern 法研究了动力学热重因子。B-subPc-Cl 的吸收光谱包含两个强吸收带（Soret 样带和 Q 样带）。通过对 B-subPc-Cl 的摩尔吸收率（εmolar）进行高斯拟合，估算出了振子强度和电偶极子强度。B-subPc-Cl 的 HOMO-LUMO 和带隙是通过循环伏安法计算得出的。此外，还提供了 B-subPc-Cl 的紫外-可见-近红外吸收光谱和光带隙的详细信息。利用密度泛函理论（DFT）方法获得了所研究化合物的几何优化结构。理论计算结果与实验结果一致。这些结果为 B-subPc-Cl 在有机电子领域的应用指明了前景。关键字：亚酞菁、光学性质、TGA、循环伏安法、DFT 法 Bull.Chem.Soc.2024, 38(2), 527-538. DOI: https://dx.doi.org/10.4314/bcse.v38i2.19

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.